(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine

C38H58N6 — CID 143346808

IUPAC(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine
SMILESC=CC/C(=N\C(=N\C(=C)C)N(C)CC(=C)NCC(C)=CC/C(N=C(C)C)=C(/C)CC)C(=C)NC(C)/C(C)=C/C=C(C=C)C=C
InChIInChI=1S/C38H58N6/c1-16-20-37(34(14)42-33(13)31(11)22-23-35(18-3)19-4)43-38(41-28(7)8)44(15)26-32(12)39-25-29(9)21-24-36(30(10)17-2)40-27(5)6/h16,18-19,21-23,33,39,42H,1,3-4,7,12,14,17,20,24-26H2,2,5-6,8-11,13,15H3/b29-21?,31-22+,36-30+,41-38-,43-37+
InChIKeyFMJWDMOLMYSEAQ-MGWKELNZSA-N
MW598.92 g/mol
LogP9.17
Rot. Bonds19

About (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine

(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine (PubChem CID 143346808) has the molecular formula C38H58N6 and a molecular weight of 598.92 g/mol. Its IUPAC name is (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine.

Molecular Properties

Compound Name(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine
PubChem CID143346808
Molecular FormulaC38H58N6
Molecular Weight598.92 g/mol
Exact Mass598.47
IUPAC Name(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine
SMILESC=CC/C(=N\C(=N\C(=C)C)N(C)CC(=C)NCC(C)=CC/C(N=C(C)C)=C(/C)CC)C(=C)NC(C)/C(C)=C/C=C(C=C)C=C
InChIInChI=1S/C38H58N6/c1-16-20-37(34(14)42-33(13)31(11)22-23-35(18-3)19-4)43-38(41-28(7)8)44(15)26-32(12)39-25-29(9)21-24-36(30(10)17-2)40-27(5)6/h16,18-19,21-23,33,39,42H,1,3-4,7,12,14,17,20,24-26H2,2,5-6,8-11,13,15H3/b29-21?,31-22+,36-30+,41-38-,43-37+
InChIKeyFMJWDMOLMYSEAQ-MGWKELNZSA-N
XLogP9.17
TPSA64.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.92
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine with MolForge

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Related Compounds

1-Ethyl-2-[2-methylidene-5-[methyl-[3-methyl-3-(methylamino)but-1-en-2-yl]amino]hepta-3,5-dienyl]guanidine
CID 123235469
2-[[(3E,5Z)-2-(diethylamino)-3-ethenylhepta-3,5-dienyl]amino]-N-ethyl-N'-[(Z)-hex-3-enyl]ethanimidamide
CID 134270272
N-[2-[(Z)-but-1-enyl]cyclopropyl]-N'-methyl-2-[[(4E,6Z)-4-methyl-3-(methylamino)octa-1,4,6-trien-2-yl]-propylamino]ethanimidamide
CID 134270424
3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide
CID 134270611
(3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine
CID 137257099
N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine
CID 142562233
acetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine
CID 143342325
(2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene
CID 143342903
N,4-bis(ethenyl)-1-methyl-6-(2-methylprop-2-enyl)pyrimidin-2-imine;ethene;(2E,4Z)-2-ethyl-1-N,4-N,4-N,5-tetramethylocta-2,4,7-triene-1,4-diamine
CID 143342947
ethane;2-[2-[(E)-2-[[(2S,7E)-7-ethenyl-3-methylidenenona-4,7-dien-2-yl]amino]penta-1,4-dien-3-ylideneamino]-5-methylidene-4H-imidazol-1-yl]-N-[(2E,4E)-2-methyl-4-[[(2-methyl-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]hexa-2,4-dienyl]ethanethioamide
CID 143344767
(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane
CID 143346807
3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine
CID 143347242

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine?
The IUPAC name of (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine (CID 143346808) is (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine.
What is the SMILES notation for (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine?
The canonical SMILES for (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine is C=CC/C(=N\C(=N\C(=C)C)N(C)CC(=C)NCC(C)=CC/C(N=C(C)C)=C(/C)CC)C(=C)NC(C)/C(C)=C/C=C(C=C)C=C.
What is the InChIKey of (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine?
The InChIKey is FMJWDMOLMYSEAQ-MGWKELNZSA-N. The full InChI is InChI=1S/C38H58N6/c1-16-20-37(34(14)42-33(13)31(11)22-23-35(18-3)19-4)43-38(41-28(7)8)44(15)26-32(12)39-25-29(9)21-24-36(30(10)17-2)40-27(5)6/h16,18-19,21-23,33,39,42H,1,3-4,7,12,14,17,20,24-26H2,2,5-6,8-11,13,15H3/b29-21?,31-22+,36-30+,41-38-,43-37+.
What are the key properties of (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine?
(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine has a molecular weight of 598.92 g/mol, XLogP of 9.17, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine is sourced from PubChem (CID 143346808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).